1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene

C13H17NO — CID 139403044

IUPAC1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene
SMILESCC[C@@H](N=C=O)c1ccc(C)c(C)c1C
InChIInChI=1S/C13H17NO/c1-5-13(14-8-15)12-7-6-9(2)10(3)11(12)4/h6-7,13H,5H2,1-4H3/t13-/m1/s1
InChIKeyVXHXVVMZPODJQK-CYBMUJFWSA-N
MW203.28 g/mol
LogP3.40
Rot. Bonds3

About 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene

1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene (PubChem CID 139403044) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene.

Molecular Properties

Compound Name1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene
PubChem CID139403044
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene
SMILESCC[C@@H](N=C=O)c1ccc(C)c(C)c1C
InChIInChI=1S/C13H17NO/c1-5-13(14-8-15)12-7-6-9(2)10(3)11(12)4/h6-7,13H,5H2,1-4H3/t13-/m1/s1
InChIKeyVXHXVVMZPODJQK-CYBMUJFWSA-N
XLogP3.40
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

CID 17719
CID 17719
CID 19262
CID 19262
CID 604152
CID 604152
CID 3035160
CID 3035160
CID 17911
CID 17911
CID 17718
CID 17718
CID 5086468
CID 5086468
CID 170633
CID 170633
CID 602753
CID 602753
CID 2724173
CID 2724173
CID 2733386
CID 2733386
CID 2733388
CID 2733388

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene?
The IUPAC name of 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene (CID 139403044) is 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene.
What is the SMILES notation for 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene?
The canonical SMILES for 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene is CC[C@@H](N=C=O)c1ccc(C)c(C)c1C.
What is the InChIKey of 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene?
The InChIKey is VXHXVVMZPODJQK-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17NO/c1-5-13(14-8-15)12-7-6-9(2)10(3)11(12)4/h6-7,13H,5H2,1-4H3/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene?
1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene has a molecular weight of 203.28 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene is sourced from PubChem (CID 139403044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).